4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide

C26H33N7O — CID 87506190

IUPAC4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NCCCc3ccccc3)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C26H33N7O/c1-17-13-14-20-19(16-17)23(31-21-11-5-6-12-22(21)32-26(27)28)33-24(30-20)25(34)29-15-7-10-18-8-3-2-4-9-18/h2-4,8-9,13-14,16,21-22H,5-7,10-12,15H2,1H3,(H,29,34)(H4,27,28,32)(H,30,31,33)
InChIKeyXKIWYMJSZPMNLR-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.30
Rot. Bonds8

About 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide (PubChem CID 87506190) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
PubChem CID87506190
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NCCCc3ccccc3)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C26H33N7O/c1-17-13-14-20-19(16-17)23(31-21-11-5-6-12-22(21)32-26(27)28)33-24(30-20)25(34)29-15-7-10-18-8-3-2-4-9-18/h2-4,8-9,13-14,16,21-22H,5-7,10-12,15H2,1H3,(H,29,34)(H4,27,28,32)(H,30,31,33)
InChIKeyXKIWYMJSZPMNLR-UHFFFAOYSA-N
XLogP3.30
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide
CID 87504976
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68584092
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[2-(4-phenylphenyl)ethyl]quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87505026
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide
CID 68581712
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
CID 68581880
N-(2-benzylsulfanylethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87506252
N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981
ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate
CID 87506406
4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-butyl-6-methylquinazoline-2-carboxamide
CID 68696717
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide
CID 87506238
N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 87505748

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide?
The IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide (CID 87506190) is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide.
What is the SMILES notation for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide?
The canonical SMILES for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide is Cc1ccc2nc(C(=O)NCCCc3ccccc3)nc(NC3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide?
The InChIKey is XKIWYMJSZPMNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-17-13-14-20-19(16-17)23(31-21-11-5-6-12-22(21)32-26(27)28)33-24(30-20)25(34)29-15-7-10-18-8-3-2-4-9-18/h2-4,8-9,13-14,16,21-22H,5-7,10-12,15H2,1H3,(H,29,34)(H4,27,28,32)(H,30,31,33).
What are the key properties of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide?
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide is sourced from PubChem (CID 87506190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).